material

Rb

ID:

mp-867126

DOI:

10.17188/1311774


Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.001 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
1.56 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Rb
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 66.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.000 66.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 66.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 66.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.001 66.9
Si (mp-149) <1 1 1> <0 0 1> 0.002 156.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.002 156.1
CdS (mp-672) <0 0 1> <0 0 1> 0.005 200.7
C (mp-66) <1 1 1> <0 0 1> 0.006 22.3
Ag (mp-124) <1 1 1> <0 0 1> 0.006 89.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.007 290.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.007 22.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.007 156.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.008 156.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.008 156.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.009 89.2
BN (mp-984) <1 0 0> <0 0 1> 0.009 156.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.009 66.9
C (mp-66) <1 0 0> <0 0 1> 0.011 245.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.011 66.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.012 356.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.015 156.1
Te2W (mp-22693) <0 1 0> <0 0 1> 0.015 267.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.016 290.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.017 356.9
Au (mp-81) <1 1 1> <0 0 1> 0.017 89.2
BN (mp-984) <1 1 0> <0 0 1> 0.018 66.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.020 245.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.020 200.7
Cu (mp-30) <1 1 1> <0 0 1> 0.023 22.3
InAs (mp-20305) <1 1 0> <0 0 1> 0.023 267.7
BN (mp-984) <1 0 1> <0 0 1> 0.024 245.3
GaN (mp-804) <1 0 0> <0 0 1> 0.024 356.9
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.025 267.7
C (mp-66) <1 1 0> <0 0 1> 0.026 89.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.026 334.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.026 200.7
Mg (mp-153) <0 0 1> <0 0 1> 0.026 267.7
Si (mp-149) <1 1 0> <0 0 1> 0.027 334.6
SiC (mp-11714) <1 1 0> <0 0 1> 0.030 267.7
GaN (mp-804) <1 0 1> <0 0 1> 0.031 290.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.031 156.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.034 200.7
Ag (mp-124) <1 0 0> <0 0 1> 0.036 356.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.036 356.9
BN (mp-984) <0 0 1> <0 0 1> 0.036 22.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.036 267.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.037 66.9
Ni (mp-23) <1 0 0> <0 0 1> 0.038 111.5
LaF3 (mp-905) <1 0 0> <0 0 1> 0.039 267.7
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.09 J/m2 (0.01 eV/Å2)
Weighted work function Φ
2.08 eV
Shape factor η
5.32
Surface energy anisotropy αγ
0.020
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(0001) 0.09, 0.01 2.23 0.26
(1012) 0.09, 0.01 2.11 0.60
(2021) 0.09, 0.01 2.13 0.02
(2130) 0.09, 0.01 1.58 0.11
(1010) 0.09, 0.01 1.97 0.00
(2241) 0.10, 0.01 1.56 0.00
(2132) 0.10, 0.01 2.00 0.00
(1120) 0.10, 0.01 1.85 0.00
(1011) 0.10, 0.01 1.93 0.00
(2112) 0.10, 0.01 1.60 0.01
(1121) 0.10, 0.01 1.58 0.00
(2131) 0.19, 0.01 -0.83 0.00

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
4 2 2 0 0 0
2 4 2 -0 -0 0
2 2 5 0 -0 0
0 -0 0 0 0 -0
0 -0 -0 0 0 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
369.6 -188.8 -60.6 -189.3 0 0
-188.8 369.6 -60.6 189.3 0 0
-60.6 -60.6 243.7 0 0 0
-189.3 189.3 0 2993.3 0 0
0 0 0 0 2993.3 -378.7
0 0 0 0 -378.7 1116.8
Shear Modulus GV
1 GPa
Bulk Modulus KV
3 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
2.44
Poisson's Ratio
0.38

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.3682 0.028 4
CrFeCoNi (mp-1012640) 0.4353 0.057 4
Mg3In (mp-697180) 0.1385 0.004 2
NdHf (mp-975591) 0.1418 0.285 2
HgOs (mp-978009) 0.1415 0.981 2
ScNb (mp-973229) 0.1424 0.193 2
HfPd3 (mp-11453) 0.1228 0.000 2
LiCa6Ge (mp-12609) 0.2481 0.184 3
Cr22Ni50Mo3 (mp-767825) 0.3620 0.000 3
Cr11Ni40Mo9 (mp-771746) 0.4022 0.029 3
GaCo2Ni (mp-1018060) 0.2164 0.080 3
CrCoPt2 (mp-570863) 0.2346 0.035 3
Pm (mp-867200) 0.0222 0.000 1
Gd (mp-570087) 0.0262 0.045 1
Mg (mp-973364) 0.0242 0.011 1
Sm (mp-69) 0.0221 0.000 1
Re (mp-975065) 0.0103 0.010 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
95
U Values
--
Pseudopotentials
VASP PAW: Rb_sv
Final Energy/Atom
-0.9640 eV
Corrected Energy
-2.8920 eV
-2.8920 eV = -2.8920 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)